(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide

C50H75FN16O10 — CID 88563048

About (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide

(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide (PubChem CID 88563048) has the molecular formula C50H75FN16O10 and a molecular weight of 1079.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide
• PubChem CID: 88563048
• Molecular Formula: C50H75FN16O10
• Molecular Weight: 1079.25 g/mol
• Exact Mass: 1078.58
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide
• SMILES: CCC[C@@H](O)CNC(=O)[C@H](CCC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(F)cc1)NC=O)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O
• InChI: InChI=1S/C50H75FN16O10/c1-3-9-33(70)27-61-44(73)39(66-45(74)37(63-29(2)69)13-7-22-58-49(53)54)19-20-42(71)57-21-6-12-36(43(52)72)64-48(77)41(25-31-26-60-35-11-5-4-10-34(31)35)67-46(75)38(14-8-23-59-50(55)56)65-47(76)40(62-28-68)24-30-15-17-32(51)18-16-30/h4-5,10-11,15-18,26,28,33,36-41,60,70H,3,6-9,12-14,19-25,27H2,1-2H3,(H2,52,72)(H,57,71)(H,61,73)(H,62,68)(H,63,69)(H,64,77)(H,65,76)(H,66,74)(H,67,75)(H4,53,54,58)(H4,55,56,59)/t33-,36+,37+,38+,39+,40-,41+/m1/s1
• InChIKey: YYOWINNOXYSNCH-YPUFRSBCSA-N
• XLogP: -2.80
• TPSA: 440.71 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.25
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide (CID 88563048) is (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide is CCC[C@@H](O)CNC(=O)[C@H](CCC(=O)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(F)cc1)NC=O)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide?

The InChIKey is YYOWINNOXYSNCH-YPUFRSBCSA-N. The full InChI is InChI=1S/C50H75FN16O10/c1-3-9-33(70)27-61-44(73)39(66-45(74)37(63-29(2)69)13-7-22-58-49(53)54)19-20-42(71)57-21-6-12-36(43(52)72)64-48(77)41(25-31-26-60-35-11-5-4-10-34(31)35)67-46(75)38(14-8-23-59-50(55)56)65-47(76)40(62-28-68)24-30-15-17-32(51)18-16-30/h4-5,10-11,15-18,26,28,33,36-41,60,70H,3,6-9,12-14,19-25,27H2,1-2H3,(H2,52,72)(H,57,71)(H,61,73)(H,62,68)(H,63,69)(H,64,77)(H,65,76)(H,66,74)(H,67,75)(H4,53,54,58)(H4,55,56,59)/t33-,36+,37+,38+,39+,40-,41+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide?

(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide has a molecular weight of 1079.25 g/mol, XLogP of -2.80, 36 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N'-[(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-formamidopropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentyl]-N-[(2R)-2-hydroxypentyl]pentanediamide is sourced from PubChem (CID 88563048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).